2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone

C27H19N5O2 — CID 58190761

IUPAC2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone
SMILESO=C(Cc1nc2c(C(=O)Cc3ccc4[nH]ncc4c3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H19N5O2/c33-24(11-16-8-9-21-19(10-16)15-29-32-21)20-6-3-7-22-27(20)31-26(30-22)13-25(34)23-12-17-4-1-2-5-18(17)14-28-23/h1-10,12,14-15H,11,13H2,(H,29,32)(H,30,31)
InChIKeyXBZDIFWKELUTQW-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.84
Rot. Bonds6

About 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone

2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone (PubChem CID 58190761) has the molecular formula C27H19N5O2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone
PubChem CID58190761
Molecular FormulaC27H19N5O2
Molecular Weight445.48 g/mol
Exact Mass445.15
IUPAC Name2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone
SMILESO=C(Cc1nc2c(C(=O)Cc3ccc4[nH]ncc4c3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H19N5O2/c33-24(11-16-8-9-21-19(10-16)15-29-32-21)20-6-3-7-22-27(20)31-26(30-22)13-25(34)23-12-17-4-1-2-5-18(17)14-28-23/h1-10,12,14-15H,11,13H2,(H,29,32)(H,30,31)
InChIKeyXBZDIFWKELUTQW-UHFFFAOYSA-N
XLogP4.84
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone?
The IUPAC name of 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone (CID 58190761) is 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone.
What is the SMILES notation for 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone?
The canonical SMILES for 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone is O=C(Cc1nc2c(C(=O)Cc3ccc4[nH]ncc4c3)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone?
The InChIKey is XBZDIFWKELUTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O2/c33-24(11-16-8-9-21-19(10-16)15-29-32-21)20-6-3-7-22-27(20)31-26(30-22)13-25(34)23-12-17-4-1-2-5-18(17)14-28-23/h1-10,12,14-15H,11,13H2,(H,29,32)(H,30,31).
What are the key properties of 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone?
2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone has a molecular weight of 445.48 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-5-yl)-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]ethanone is sourced from PubChem (CID 58190761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).